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michellab / FreeEnergyNetworkAnalysis

Software for automated processing of alchemical free energy calculations
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Automatic binding mode selection/calculation #3

Closed ppxasjsm closed 7 years ago

ppxasjsm commented 7 years ago

If simulations were done with multiple binding modes each binding mode should give contributions to the overall computation. Final energy output should reflect an estimate for a compound irrespective of binding mode.

ppxasjsm commented 7 years ago

Commit 9e5b781 addresses this.